There are not many options:
* increase the Rmt (it depends on how much room do you have between Gd
and Co);
* lower down the Ecut energy, e.g. -10.8 Ry (I never tried below -10 Ry,
but hopefully it is possible).
Oleg
On 18/06/2013 7:23 AM, mouhamed mahdi wrote:
Dearwien users
I have wien2k_12 ,whith ubuntu 12.04 ,
iworke with GdCo3 structure Spacegroup: 166 (R-3m)
and inlstart i got thismsg:
:WARNING: 7.046 Gd CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and runscf-cycle with core density superposition
:WARNING: Or: rerunlstart with lower E-core separation energy
:WARNING: ORBITAL: 4D -10.796 -10.353
LSTART ENDS
0.6u 0.0s 0:00.71 98.5% 0+0k 0+1032io 0pf+0w
please help .
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